Hydroprene_CONF48_water

Title:	Hydroprene_CONF48_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350561
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H30O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Hydroprene_CONF48_water
O	3.864487	-1.319748	1.160157
O	3.485309	-1.939927	-0.955448
C	-4.079667	-0.313830	-0.231217
C	-3.332366	0.981303	-0.568179
C	-2.830348	1.782716	0.627209
C	-2.228260	3.133028	0.242034
C	-1.015748	3.091799	-0.691075
C	-3.218255	-1.307112	0.564416
C	-5.393046	-0.057889	0.498574
C	-0.561750	4.509664	-1.018826
C	0.136546	2.288114	-0.099842
C	-1.927582	-1.613569	-0.112446
C	-0.726275	-1.445659	0.450777
C	0.556299	-1.688591	-0.202975
C	0.527057	-2.137957	-1.628329
C	1.662637	-1.465447	0.540667
C	3.060593	-1.607787	0.132760
C	5.284364	-1.370864	0.960473
C	5.816488	-0.110319	0.317673
H	-4.321644	-0.793155	-1.186874
H	-3.997891	1.614587	-1.165410
H	-2.489749	0.738866	-1.223464
H	-2.098422	1.198926	1.193150
H	-3.657051	1.969552	1.318485
H	-3.008619	3.743078	-0.226422
H	-1.940755	3.663816	1.156863
H	-1.313535	2.614094	-1.631103
H	-3.790229	-2.235055	0.676516
H	-3.034113	-0.931441	1.574605
H	-5.233457	0.372195	1.488975
H	-6.028754	0.630292	-0.061528
H	-5.952601	-0.985124	0.635380
H	-0.234422	5.036271	-0.118829
H	-1.367304	5.094836	-1.466814
H	0.273777	4.508645	-1.721373
H	0.449693	2.700300	0.863103
H	-0.128620	1.242175	0.060911
H	1.005266	2.300719	-0.760963
H	-2.003481	-1.975015	-1.134256
H	-0.679264	-1.081330	1.473370
H	1.510007	-2.301791	-2.049829
H	0.013000	-1.395117	-2.240949
H	-0.042086	-3.064462	-1.719398
H	1.519387	-1.138618	1.564199
H	5.555890	-2.256176	0.383894
H	5.697203	-1.489800	1.960958
H	5.566924	0.771860	0.907261
H	6.903573	-0.173784	0.260380
H	5.440016	0.031399	-0.694633

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C17	1.335948
O1	C18	1.434760
O2	C17	1.214454
C3	C9	1.524160
C3	H20	1.096169
C3	C8	1.536773
C3	C4	1.532766
C4	H22	1.094613
C4	H21	1.095745
C4	C5	1.524217
C5	C6	1.527813
C5	H24	1.093713
C5	H23	1.093991
C6	H25	1.095706
C6	H26	1.096042
C6	C7	1.530548
C7	H27	1.095688
C7	C11	1.524220
C7	C10	1.524426
C8	H28	1.095810
C8	H29	1.093398
C8	C12	1.489260
C9	H30	1.091483
C9	H32	1.091596
C9	H31	1.091527
C10	H35	1.091640
C10	H33	1.092910
C10	H34	1.091804
C11	H36	1.093262
C11	H37	1.090937
C11	H38	1.091748
C12	H39	1.086508
C12	C13	1.337368
C13	H40	1.086574
C13	C14	1.459933
C14	C15	1.494797
C14	C16	1.351584
C15	H42	1.091499
C15	H43	1.091159
C15	H41	1.081986
C16	H44	1.083954
C16	C17	1.463192
C18	H46	1.088831
C18	H45	1.090847
C18	C19	1.511728
C19	H47	1.090017
C19	H48	1.090442
C19	H49	1.089302

Solvation input


CPCM Dielectric	-0.02019308Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-816.41404741	Eh
Nuclear Repulsion	1468.78310938	Eh
Electronic Energy	-2285.19715678	Eh
One Electron Energy	-4023.03662832	Eh
Two Electron Energy	1737.83947154	Eh
Potential Energy	-1628.87366027	Eh
Kinetic Energy	812.45961287	Eh
Virial Ratio	2.00486724
Dispersion correction	-0.022302058	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.28191	15.20028	-1.08163
y	17.38855	-17.11900	0.26955
z	-1.63256	2.18141	0.54885
μ [Debye]			3.15819

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41404741	Eh
Final Single Point Energy	-816.43634946
CPCM Dielectric	-0.02019308	Eh
Nuclear Repulsion	1468.78310938	Eh
Dispersion correction	-0.022302058	Eh

Report data

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